Compound Detail

CHEMBL551783

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COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(OC4CCCC4)c2)CS3)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL551783
Phase	Preclinical
Structure Type	MOL
InChI Key	HHVDAPYADHRFBI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

466.6

MW (Da)

4.65

ALogP

HBA

HBD

80.0

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
3',5'-cyclic-AMP phosphodiesterase 4A CHEMBL254	IC50	7.89	7.89	13.0	1
Unchecked CHEMBL612545	IC50	5.51	4.8275	3090.0	4

Parameter	Value	Units	Species
CL	300.0	mL.min-1.g-1	Rattus norvegicus
T1/2	0.05	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
3',5'-cyclic-AMP phosphodiesterase 4A	IC50	=	13.0	nM	7.89	Inhibition of human PDE4A by IMAP fluorescence polarization technology	19464886
Unchecked	IC50	=	3090.0	nM	5.51	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-
Unchecked	IC50	=	15900.0	nM	4.8	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
Unchecked	IC50	=	28300.0	nM	4.55	PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce...	-
Unchecked	IC50	=	35300.0	nM	4.45	PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel...	-

PubMed	DOI	Target Context	# Activities
19464886	10.1016/j.bmcl.2009.01.057	3',5'-cyclic-AMP phosphodiesterase 4A	1
19464886	10.1016/j.bmcl.2009.01.057	Rattus norvegicus	1
19464886	10.1016/j.bmcl.2009.01.057	ADMET	1

Data from ChEMBL 36 via Core Engine